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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHClCH3 (Propane, 2-chloro-)
1A' CS
1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.8850 |
1.0205 |
0.0000 |
|
1.3501 |
0.0000 |
-0.0449 |
| C2 |
0.5666 |
-0.0719 |
0.0000 |
|
-0.4126 |
0.0000 |
0.3949 |
| C3 |
0.5666 |
-0.9030 |
1.2681 |
|
-1.0583 |
1.2681 |
-0.1284 |
| C4 |
0.5666 |
-0.9030 |
-1.2681 |
|
-1.0583 |
-1.2681 |
-0.1284 |
| H5 |
1.4044 |
0.6068 |
0.0000 |
|
-0.4129 |
0.0000 |
1.4731 |
| H6 |
1.4585 |
-1.5204 |
1.2918 |
|
-2.0995 |
1.2918 |
0.1757 |
| H7 |
1.4585 |
-1.5204 |
-1.2918 |
|
-2.0995 |
-1.2918 |
0.1757 |
| H8 |
0.5623 |
-0.2733 |
2.1469 |
|
-0.5664 |
2.1469 |
0.2647 |
| H9 |
0.5623 |
-0.2733 |
-2.1469 |
|
-0.5664 |
-2.1469 |
0.2647 |
| H10 |
-0.3000 |
-1.5506 |
1.3043 |
|
-1.0157 |
1.3043 |
-1.2094 |
| H11 |
-0.3000 |
-1.5506 |
-1.3043 |
|
-1.0157 |
-1.3043 |
-1.2094 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Cl1 |
| 1.8167 |
2.7231 |
2.7231 |
2.3265 |
3.6901 |
3.6901 |
2.8944 |
2.8944 |
2.9418 |
2.9418 |
| C2 |
1.8167 |
|
1.5162 |
1.5162 |
1.0782 |
2.1360 |
2.1360 |
2.1563 |
2.1563 |
2.1538 |
2.1538 |
| C3 |
2.7231 |
1.5162 |
| 2.5363 |
2.1423 |
1.0850 |
2.7803 |
1.0811 |
3.4726 |
1.0825 |
2.7907 |
| C4 |
2.7231 |
1.5162 |
2.5363 |
| 2.1423 |
2.7803 |
1.0850 |
3.4726 |
1.0811 |
2.7907 |
1.0825 |
| H5 |
2.3265 |
1.0782 |
2.1423 |
2.1423 |
| 2.4893 |
2.4893 |
2.4684 |
2.4684 |
3.0431 |
3.0431 |
| H6 |
3.6901 |
2.1360 |
1.0850 |
2.7803 |
2.4893 |
| 2.5836 |
1.7577 |
3.7660 |
1.7588 |
3.1358 |
| H7 |
3.6901 |
2.1360 |
2.7803 |
1.0850 |
2.4893 |
2.5836 |
| 3.7660 |
1.7577 |
3.1358 |
1.7588 |
| H8 |
2.8944 |
2.1563 |
1.0811 |
3.4726 |
2.4684 |
1.7577 |
3.7660 |
| 4.2937 |
1.7564 |
3.7796 |
| H9 |
2.8944 |
2.1563 |
3.4726 |
1.0811 |
2.4684 |
3.7660 |
1.7577 |
4.2937 |
| 3.7796 |
1.7564 |
| H10 |
2.9418 |
2.1538 |
1.0825 |
2.7907 |
3.0431 |
1.7588 |
3.1358 |
1.7564 |
3.7796 |
| 2.6086 |
| H11 |
2.9418 |
2.1538 |
2.7907 |
1.0825 |
3.0431 |
3.1358 |
1.7588 |
3.7796 |
1.7564 |
2.6086 |
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Maximum atom distance is 4.2937Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C2 |
C3 |
109.245 |
|
Cl1 |
C2 |
C4 |
109.245 |
|
C3 |
C2 |
C4 |
113.520 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C3 |
H5 |
55.596 |
|
C2 |
C3 |
H6 |
109.277 |
|
C2 |
C3 |
H8 |
111.136 |
|
C2 |
C3 |
H10 |
110.846 |
|
C2 |
C4 |
H7 |
109.277 |
|
C2 |
C4 |
H9 |
111.136 |
|
C2 |
C4 |
H11 |
110.846 |
|
C3 |
C2 |
H5 |
110.185 |
|
C4 |
C2 |
H5 |
110.185 |
|
H6 |
C3 |
H8 |
108.484 |
|
H6 |
C3 |
H10 |
108.482 |
|
H7 |
C4 |
H9 |
108.484 |
|
H7 |
C4 |
H11 |
108.482 |
|
H8 |
C3 |
H10 |
108.546 |
|
H9 |
C4 |
H11 |
108.546 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.